【作者】 段宝根； 杨小震；

【Author】 Baogen Duan,Xiaozhen Yang~* (Beijing National Laboratory for Molecular Sciences,Joint Laboratory of Polymer Science and Materials, State Key Laboratory of Polymer Physics and Chemistry,Institute of Chemistry,Chinese Academy of Sciences, Beijing,100190,)

【机构】 北京分子科学国家实验室高分子科学与材料联合实验室,高分子化学与物理国家重点实验室,中国科学院化学研究所；

【摘要】 在本研究中,我们提出了一种简单方法来模拟表面活性剂的介观体系,并与实验结果进行比较。理论上,我们可以通过微观相互作用推导出保守力参数,但是现有的理论不适合处理表面活性剂体系。因此,我们根据经验方法和表面活性剂自身的物理性质(表面活性剂效率,临界胶束浓度)来确定被研究体系的保守力相互作用参数。同时,我们需要确定匹配因子来关联模拟与实验结果。保守力参数和匹配因子一起构成了介观力场("Meso-FF")。在确定单种表面活性剂介观力场(Figure 1)的基础上,我们研究了混合表面活性剂的物理性质。混合体系的临界胶束浓度(CMC)与实验和理论预测的结果是一致的(Figure 2)。同时,我们还分析了胶束和表面组成,与实验结果相吻合。更多还原

【Abstract】 In the present study we suggested a simple way to simulate mesoscopic system using dissipative particle dynamics(DPD) for obtaining experimentally compatible data.It is to adjust a set of the conservative interaction parameters for studied system.The parameters are adjusted according to the properties of the surfactant system,such as the surfactant efficiency and the critical micelle concentration(CMC).While there also need mapping factors for transforming simulated behaviors into experimental scale.These parameters and the mapping factors construct a"mesoscopic force field"(Meso-FF).Using the Meso-FF parameters,mixed surfactant systems are simulated.The simulated CMC for the surfactant mixtures are consistent with the experimental and theoretical results.The simulated composition for the mixed micelles is also studied,and found consistent with the experimental observations.更多还原